(2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate

C13H25NO5S — CID 87600466

IUPAC(2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)[C@H]1C[C@H](OS(C)(=O)=O)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C13H25NO5S/c1-9(2)11-7-10(19-20(6,17)18)8-14(11,12(15)16)13(3,4)5/h9-11H,7-8H2,1-6H3/t10-,11+,14?/m0/s1
InChIKeyJDBPTTPCMBYRCA-VJDHTCGKSA-N
MW307.41 g/mol
LogP0.72
Rot. Bonds3

About (2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate

(2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate (PubChem CID 87600466) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is (2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate
PubChem CID87600466
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name(2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)[C@H]1C[C@H](OS(C)(=O)=O)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C13H25NO5S/c1-9(2)11-7-10(19-20(6,17)18)8-14(11,12(15)16)13(3,4)5/h9-11H,7-8H2,1-6H3/t10-,11+,14?/m0/s1
InChIKeyJDBPTTPCMBYRCA-VJDHTCGKSA-N
XLogP0.72
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate (CID 87600466) is (2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate is CC(C)[C@H]1C[C@H](OS(C)(=O)=O)C[N+]1(C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is JDBPTTPCMBYRCA-VJDHTCGKSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-9(2)11-7-10(19-20(6,17)18)8-14(11,12(15)16)13(3,4)5/h9-11H,7-8H2,1-6H3/t10-,11+,14?/m0/s1.
What are the key properties of (2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate?
(2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-tert-butyl-4-methylsulfonyloxy-2-propan-2-ylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 87600466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).